2-(1H-imidazol-2-yl)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}benzamide

• ChemBase编号: 405710
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H21N3O/c1-15-6-2-3-7-16(15)14-21(10-11-21)24-20(25)18-9-5-4-8-17(18)19-22-12-13-23-19/h2-9,12-13H,10-11,14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: OUTMOOKRNSZTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[1-(2-methylbenzyl)cyclopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.35556
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3036418
• LogD (pH = 7.4): 3.8507738
• Log P: 3.8697515
• 摩尔折射率: 109.5991 cm^3
• 极化性: 38.261417 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.08
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5